[4-[2-[benzyl(methyl)amino]ethyl]piperidin-1-yl]-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxyphenyl]methanone

C27H36N4O2 — CID 175860240

IUPAC[4-[2-[benzyl(methyl)amino]ethyl]piperidin-1-yl]-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxyphenyl]methanone
SMILESCOc1ccc(C(=O)N2CCC(CCN(C)Cc3ccccc3)CC2)cc1N1C=CCNC1
InChIInChI=1S/C27H36N4O2/c1-29(20-23-7-4-3-5-8-23)16-11-22-12-17-30(18-13-22)27(32)24-9-10-26(33-2)25(19-24)31-15-6-14-28-21-31/h3-10,15,19,22,28H,11-14,16-18,20-21H2,1-2H3
InChIKeyAVUPPTRQXCGATM-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.95
Rot. Bonds8

About [4-[2-[benzyl(methyl)amino]ethyl]piperidin-1-yl]-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxyphenyl]methanone

[4-[2-[benzyl(methyl)amino]ethyl]piperidin-1-yl]-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxyphenyl]methanone (PubChem CID 175860240) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is [4-[2-[benzyl(methyl)amino]ethyl]piperidin-1-yl]-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxyphenyl]methanone.

Molecular Properties

Compound Name[4-[2-[benzyl(methyl)amino]ethyl]piperidin-1-yl]-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxyphenyl]methanone
PubChem CID175860240
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name[4-[2-[benzyl(methyl)amino]ethyl]piperidin-1-yl]-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxyphenyl]methanone
SMILESCOc1ccc(C(=O)N2CCC(CCN(C)Cc3ccccc3)CC2)cc1N1C=CCNC1
InChIInChI=1S/C27H36N4O2/c1-29(20-23-7-4-3-5-8-23)16-11-22-12-17-30(18-13-22)27(32)24-9-10-26(33-2)25(19-24)31-15-6-14-28-21-31/h3-10,15,19,22,28H,11-14,16-18,20-21H2,1-2H3
InChIKeyAVUPPTRQXCGATM-UHFFFAOYSA-N
XLogP3.95
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]-N-methylcarbamate
CID 167439984
(3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119875254
[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25455997
[4-(2-aminoethyl)piperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 79732941
imidazolidin-1-yl-(4-methoxy-3-phenylmethoxyphenyl)methanone
CID 145479370
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
N-benzyl-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-methylacetamide
CID 32574099
N-benzyl-N-tert-butyl-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetamide
CID 33079907
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 80678015
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3,4-dimethoxyphenyl)-[4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 142654868
N-benzyl-2-methoxy-N-methyl-5-(4-propan-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 55589275

Frequently Asked Questions

What is the IUPAC name of [4-[2-[benzyl(methyl)amino]ethyl]piperidin-1-yl]-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxyphenyl]methanone?
The IUPAC name of [4-[2-[benzyl(methyl)amino]ethyl]piperidin-1-yl]-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxyphenyl]methanone (CID 175860240) is [4-[2-[benzyl(methyl)amino]ethyl]piperidin-1-yl]-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxyphenyl]methanone.
What is the SMILES notation for [4-[2-[benzyl(methyl)amino]ethyl]piperidin-1-yl]-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxyphenyl]methanone?
The canonical SMILES for [4-[2-[benzyl(methyl)amino]ethyl]piperidin-1-yl]-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxyphenyl]methanone is COc1ccc(C(=O)N2CCC(CCN(C)Cc3ccccc3)CC2)cc1N1C=CCNC1.
What is the InChIKey of [4-[2-[benzyl(methyl)amino]ethyl]piperidin-1-yl]-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxyphenyl]methanone?
The InChIKey is AVUPPTRQXCGATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-29(20-23-7-4-3-5-8-23)16-11-22-12-17-30(18-13-22)27(32)24-9-10-26(33-2)25(19-24)31-15-6-14-28-21-31/h3-10,15,19,22,28H,11-14,16-18,20-21H2,1-2H3.
What are the key properties of [4-[2-[benzyl(methyl)amino]ethyl]piperidin-1-yl]-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxyphenyl]methanone?
[4-[2-[benzyl(methyl)amino]ethyl]piperidin-1-yl]-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxyphenyl]methanone has a molecular weight of 448.61 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[benzyl(methyl)amino]ethyl]piperidin-1-yl]-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxyphenyl]methanone is sourced from PubChem (CID 175860240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).